6-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid

C9H6N4O4S2 — CID 81439089

IUPAC6-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
SMILESCc1nsc(Sc2ncc(C(=O)O)cc2[N+](=O)[O-])n1
InChIInChI=1S/C9H6N4O4S2/c1-4-11-9(19-12-4)18-7-6(13(16)17)2-5(3-10-7)8(14)15/h2-3H,1H3,(H,14,15)
InChIKeyPKSQTVWXEXEMCA-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.00
Rot. Bonds4

About 6-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid

6-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid (PubChem CID 81439089) has the molecular formula C9H6N4O4S2 and a molecular weight of 298.31 g/mol. Its IUPAC name is 6-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
PubChem CID81439089
Molecular FormulaC9H6N4O4S2
Molecular Weight298.31 g/mol
Exact Mass297.98
IUPAC Name6-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
SMILESCc1nsc(Sc2ncc(C(=O)O)cc2[N+](=O)[O-])n1
InChIInChI=1S/C9H6N4O4S2/c1-4-11-9(19-12-4)18-7-6(13(16)17)2-5(3-10-7)8(14)15/h2-3H,1H3,(H,14,15)
InChIKeyPKSQTVWXEXEMCA-UHFFFAOYSA-N
XLogP2.00
TPSA119.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
CID 81438979
ethane;6-methylsulfanyl-5-nitropyridine-3-carboxylic acid
CID 145294948
5-nitro-6-pyrazin-2-ylsulfanylpyridine-3-carboxylic acid
CID 81438978
5-nitro-6-pyridin-4-ylsulfanylpyridine-3-carboxylic acid
CID 81440204
6-(1-methylimidazol-2-yl)sulfanyl-5-nitropyridine-3-carboxylic acid
CID 81439467
6-(1H-imidazol-2-ylsulfanyl)-5-nitropyridine-3-carboxylic acid
CID 107779186
1-[5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrophenyl]ethanone
CID 104613962
6-butylsulfanyl-5-nitropyridine-3-carboxylic acid
CID 81439923
6-(2,5-difluorophenyl)sulfanyl-5-nitropyridine-3-carboxylic acid
CID 81447801
3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrobenzoic acid
CID 113332130
3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitrobenzoic acid
CID 107191646
6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid
CID 80502721

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid (CID 81439089) is 6-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid is Cc1nsc(Sc2ncc(C(=O)O)cc2[N+](=O)[O-])n1.
What is the InChIKey of 6-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid?
The InChIKey is PKSQTVWXEXEMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O4S2/c1-4-11-9(19-12-4)18-7-6(13(16)17)2-5(3-10-7)8(14)15/h2-3H,1H3,(H,14,15).
What are the key properties of 6-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid?
6-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid has a molecular weight of 298.31 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 81439089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).